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<p>Dear Huy,</p>
<p>A CUTOFF of 600 in &NON_LOCAL seems excessive and is probably
the source of the error. Is such a large value really necessary?
Try something in the range of 20 to 60.</p>
<p>Cheers,</p>
<p>Fabian</p>
<div class="moz-cite-prefix">On 10.12.2021 19:12, huy pham wrote:<br>
</div>
<blockquote type="cite"
cite="mid:f1062dae-aebf-4489-ab9e-aa068f58f292n@googlegroups.com">
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<div>Hi all,</div>
<div><br>
</div>
<div>I have a problem when trying to run cell_opt for molecular
crystal using SCAN+rVV10 (cp2k-8.2). The whole input is
attached. The error says:</div>
<div>*******************************************************************************<br>
* ___
*<br>
* / \
*<br>
* [ABORT]
*<br>
* \___/ CPASSERT failed
*<br>
* |
*<br>
* O/|
*<br>
* /| |
*<br>
* / \
qs_dispersion_nonloc.F:1437 *<br>
*******************************************************************************<br>
<br>
<br>
===== Routine Calling Stack ===== <br>
<br>
14 vdW_energy<br>
13 calculate_dispersion_nonloc<br>
12 qs_vxc_create<br>
11 qs_ks_build_kohn_sham_matrix<br>
10 rebuild_ks_matrix<br>
9 qs_ks_update_qs_env<br>
8 scf_env_do_scf_inner_loop<br>
7 scf_env_do_scf<br>
6 qs_energies<br>
5 qs_forces<br>
4 cp_eval_at<br>
3 geoopt_bfgs<br>
2 cp_cell_opt<br>
1 CP2K<br>
</div>
<div><br>
</div>
<div>The same input works for other molecular crystals, so maybe
the problem is due to the cell and atomic coordinates. But I
have no idea how to fix the problem.Any help is appreciated!</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Huy</div>
<div><br>
</div>
<div>-----------------------</div>
<div>&FORCE_EVAL<br>
METHOD Quickstep<br>
STRESS_TENSOR ANALYTICAL<br>
&DFT<br>
BASIS_SET_FILE_NAME EMSL_BASIS_SETS<br>
POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
&MGRID<br>
CUTOFF 1200<br>
NGRIDS 5<br>
REL_CUTOFF 100<br>
&END MGRID<br>
&QS<br>
METHOD GPW<br>
EPS_DEFAULT 1.0E-10 <br>
EPS_PGF_ORB 1.0E-16<br>
&END QS<br>
<br>
&SCF<br>
<br>
SCF_GUESS ATOMIC<br>
EPS_SCF 1.0E-7<br>
MAX_SCF 500<br>
<br>
&MIXING<br>
METHOD DIRECT_P_MIXING<br>
ALPHA 0.1<br>
BETA 1.5<br>
NBROYDEN 8<br>
&END <br>
<br>
&END SCF<br>
<br>
<br>
&XC<br>
&XC_FUNCTIONAL<br>
&LIBXC<br>
FUNCTIONAL MGGA_X_SCAN<br>
&END LIBXC<br>
&LIBXC<br>
FUNCTIONAL MGGA_C_SCAN<br>
&END LIBXC<br>
&END XC_FUNCTIONAL<br>
<br>
&vdW_POTENTIAL<br>
DISPERSION_FUNCTIONAL NON_LOCAL<br>
&NON_LOCAL<br>
TYPE RVV10<br>
PARAMETERS 15.7 0.0093<br>
KERNEL_FILE_NAME rVV10_kernel_table.dat<br>
CUTOFF 600<br>
&END NON_LOCAL<br>
&END vdW_POTENTIAL<br>
<br>
&XC_GRID<br>
XC_DERIV NN50_SMOOTH<br>
&END XC_GRID<br>
&END XC<br>
<br>
&END DFT<br>
<br>
&SUBSYS<br>
&CELL <br>
ABC 18.063515090 18.063515090
18.063515090<br>
ALPHA_BETA_GAMMA 109.471220634 109.471220634
109.471220634<br>
&END CELL<br>
<br>
&TOPOLOGY<br>
COORD_FILE_FORMAT xyz<br>
COORD_FILE_NAME file.xyz<br>
&CENTER_COORDINATES T<br>
&END<br>
&END<br>
<br>
&KIND C<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q4<br>
&END KIND<br>
<br>
&KIND H <br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q1<br>
&END KIND<br>
<br>
&KIND O<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q6<br>
&END KIND<br>
<br>
&KIND N<br>
BASIS_SET Ahlrichs-def2-TZVP<br>
POTENTIAL GTH-PBE-q5<br>
&END KIND<br>
<br>
&END SUBSYS<br>
<br>
&PRINT<br>
&FORCES ON<br>
&END FORCES<br>
&END PRINT<br>
<br>
&END FORCE_EVAL<br>
<br>
&GLOBAL<br>
PROJECT scan_rVV10<br>
RUN_TYPE CELL_OPT<br>
PRINT_LEVEL MEDIUM<br>
&END GLOBAL<br>
<br>
&MOTION<br>
&END MOTION<br>
</div>
<div><br>
</div>
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